51V multiple oxidation states fitting
Hello All,
I am a new user in Easyspin, recently I got a 51V EPR spectrum within solution phase under Room temperature.
From the spectrum, I think there are more than one components (multiple oxidation states include), and try to figure out how many oxidation states there and the relevant ratio.
After modified a script with two components, the parameters reach 16 (I dont think this is a good start point, also because I even have no experience on Easyspin fitting). So I narrow down to one component try to fit some predominant peaks. however, the 8 parameters still running heavily and did
t give good result. so please if anyone has background on 51V multiple components fitting or have good suggestions, very appreciate, please help.
Here the script:
clear, clc, clf
%Load experimental data
[B, spc] =textread('L-VONPs-7.65-20241128.txt', '%f %f', 'headerlines',1);
plot(B, spc);
Sys1.g = [1.98, 1.973, 1.937];
Sys1.A=[104 64 550];
Sys1.Nucs = '51V';
Sys1.lwpp = 1.5; % mT
Sys1.logtcorr =-9.5;
Exp.mwFreq = 9.8; % GHz
Exp.Range = [200.1 500.1]; % mT
Exp.nPoints = 4000;
Sys = {Sys1};
Vary1.g = [0.01, 0.02, 0.01]; % Check if this g-tensor is correct for your system
Vary1.A = [10 10 10]; % Check if hyperfine values are reasonable
Vary1.lwpp = 0.2; % Ensure line width is set correctly
Vary1.logtcorr =1;
Vary = {Vary1}; % Now includes variability for the third system
% Call the fitting function
FitOpt.Method = 'simplex'; % Try a more robust method
SimOpt.Method = 'simplified'; % Switch to simplified method for faster convergence
esfit(spc,@chili,{Sys,Exp,SimOpt},{Vary}, FitOpt);
% Save the fitted spectrum and magnetic field to a file
eprsave('myfile',B,spc,'EasySpin simulation');